
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  22.1.0
 |___|_|             

User:   lacmarco@node420.cluster
Date:   Mon Mar 27 13:23:46 2023
Arch:   x86_64
Pid:    2967
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -14094373.452967

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 54566, 54666
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 54*54*125 grid
  Fine grid: 108*108*250 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 108*108*250 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 253.74 MiB
  Calculator: 1152.42 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1041.46 MiB
      Arrays psit_nG: 481.30 MiB
      Eigensolver: 536.29 MiB
      Projections: 5.07 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

Total number of cores used: 16
Parallelization over k-points: 8
Domain decomposition: 1 x 1 x 2

Number of atoms: 64
Number of atomic orbitals: 726
Number of bands in calculation: 577
Number of valence electrons: 954
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from atomic densities
Creating initial wave functions:
  577 bands from LCAO basis set

                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Pd     Pd               
                 Pd     Pd    PAu    PPd    Pd     Pd       
                                                            
            Pd     Au    APd    APd    Pd     Pd            
       Pd     Pd    PAu    PPd    Pd     Au                 
                          Au     Pd     Pd     Au           
               Pd    PAu    PPd    PPd    Pd                
                                                            
                Au    PPd    PAu    PPd    Pd               
           Pd    PPd    PAu    PPd    Pd                    
                                                            
            Pd     Pd     Au     Pd                         
       Pd     Pd     Au     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:32:13  -238.040331
iter:   2 13:35:27  -220.979436  -1.34  -1.20
iter:   3 13:38:44  -205.306559  -1.14  -1.27
iter:   4 13:42:04  -213.926796  -0.77  -1.39
iter:   5 13:45:25  -195.013257  -1.41  -1.55
iter:   6 13:48:44  -188.445138  -2.12  -1.77
iter:   7 13:52:02  -186.551298  -2.22  -1.83
iter:   8 13:55:21  -186.896621  -2.35  -1.89
iter:   9 13:58:49  -184.922783  -2.28  -1.95
iter:  10 14:02:15  -184.673894  -2.88  -2.09
iter:  11 14:05:34  -184.682528c -2.81  -2.16
iter:  12 14:08:57  -184.423928c -3.39  -2.25
iter:  13 14:12:17  -184.371858c -3.33  -2.33
iter:  14 14:15:39  -184.212933c -3.34  -2.46
iter:  15 14:19:01  -184.124380c -3.47  -2.59
iter:  16 14:22:21  -184.132273c -3.83  -2.81
iter:  17 14:25:43  -184.117099c -4.27  -2.90
iter:  18 14:29:03  -184.105773c -4.58  -2.97
iter:  19 14:32:24  -184.101970c -4.49  -3.06
iter:  20 14:35:47  -184.098571c -4.99  -3.16
iter:  21 14:39:09  -184.097066c -5.13  -3.27
iter:  22 14:42:32  -184.096985c -5.37  -3.36
iter:  23 14:45:53  -184.100173c -5.37  -3.45
iter:  24 14:49:18  -184.097205c -5.46  -3.38
iter:  25 14:52:38  -184.096998c -5.74  -3.57
iter:  26 14:56:02  -184.097120c -5.92  -3.73
iter:  27 14:59:23  -184.096907c -6.46  -3.80
iter:  28 15:02:48  -184.096970c -6.39  -3.88
iter:  29 15:06:11  -184.097165c -6.41  -3.97
iter:  30 15:09:33  -184.097079c -6.57  -3.99
iter:  31 15:12:56  -184.097122c -6.88  -3.98
iter:  32 15:16:20  -184.097053c -6.83  -4.12c
iter:  33 15:19:44  -184.097055c -6.96  -4.19c
iter:  34 15:23:10  -184.096979c -6.99  -4.21c
iter:  35 15:26:34  -184.096959c -7.52c -4.38c

Converged after 35 iterations.

Dipole moment: (-29.025487, -1.153944, -0.008982) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -295.924886
Potential:      +30.068572
External:        +0.000000
XC:             +87.776595
Entropy (-ST):   -3.438829
Local:           -4.297826
--------------------------
Free energy:   -185.816374
Extrapolated:  -184.096959

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44052    1.45527
  0   476     -0.43521    1.43398
  0   477     -0.41527    1.34969
  0   478     -0.40419    1.30016

  1   475     -0.38096    1.19113
  1   476     -0.36047    1.09084
  1   477     -0.33477    0.96259
  1   478     -0.31814    0.88002


Fermi level: -0.34226

No gap

Forces in eV/Ang:
  0 Pd   -0.12208   -0.01079    0.05294
  1 Pd   -0.13749    0.08515   -0.07219
  2 Au   -0.24023   -0.23307   -0.66005
  3 Au   -0.02226    0.24493   -0.83736
  4 Au    0.28340    0.27966    0.19483
  5 Au    0.04495   -0.16757    0.26233
  6 Pd   -0.20940    0.28766    0.03005
  7 Pd   -0.31198   -0.14461    0.08038
  8 Au    0.03978    0.14639   -0.23849
  9 Pd   -0.06145   -0.14777   -0.06813
 10 Pd    0.29066   -0.03582    0.23070
 11 Pd    0.10617   -0.17881   -0.06141
 12 Pd    0.08939    0.04978    0.04436
 13 Pd    0.04233   -0.11929   -0.08703
 14 Au    0.01679   -0.15727    0.61965
 15 Pd    0.21877    0.06148    0.10550
 16 Pd   -0.07620    0.12138    0.03982
 17 Pd    0.09851   -0.05308    0.00028
 18 Pd    0.08070    0.20992   -0.04148
 19 Pd   -0.07146   -0.10909    0.09488
 20 Pd   -0.23541   -0.28541    0.18804
 21 Pd    0.13030    0.12528   -0.09705
 22 Pd    0.15650    0.07084   -0.11065
 23 Pd    0.00825   -0.05857   -0.23931
 24 Au    0.25793    0.18906   -0.20339
 25 Pd   -0.12464   -0.11653   -0.23123
 26 Pd    0.07443    0.12798   -0.07003
 27 Pd    0.12790   -0.28434    0.09577
 28 Pd    0.14054   -0.02057   -0.08593
 29 Pd    0.04982   -0.10542   -0.07581
 30 Au    0.09132   -0.32319    0.62410
 31 Pd    0.08036    0.05154    0.07616
 32 Pd    0.27090   -0.06929   -0.23474
 33 Pd    0.23836   -0.05388   -0.08491
 34 Pd    0.00805    0.13105   -0.03397
 35 Pd   -0.08871   -0.04994   -0.01931
 36 Au    0.10018   -0.05412   -0.20856
 37 Pd   -0.01010   -0.02448    0.03101
 38 Pd   -0.07317   -0.05053   -0.09825
 39 Pd    0.31163    0.14985    0.09575
 40 Pd   -0.08984   -0.15703   -0.02382
 41 Au   -0.13523    0.08488    0.17602
 42 Pd   -0.23367   -0.28267   -0.06750
 43 Pd    0.06181    0.18509   -0.04025
 44 Pd   -0.09351    0.03585    0.10689
 45 Au   -0.21087    0.23999    0.65416
 46 Pd   -0.01002    0.12316    0.06168
 47 Pd   -0.13462   -0.10228    0.03834
 48 Pd    0.01191    0.01808    0.08813
 49 Pd   -0.01026   -0.18018   -0.07336
 50 Pd   -0.01209    0.06740   -0.03986
 51 Pd   -0.00850   -0.10109   -0.15025
 52 Au    0.20805    0.13154   -0.21545
 53 Pd    0.02038   -0.16732   -0.13687
 54 Au   -0.10450   -0.21907   -0.00973
 55 Pd   -0.17765    0.10238   -0.08302
 56 Pd   -0.08739    0.07091    0.11817
 57 Pd   -0.06519    0.23703    0.26440
 58 Au   -0.25088   -0.12837    0.19377
 59 Pd    0.06978    0.37925    0.08557
 60 Pd   -0.22250   -0.10842   -0.01017
 61 Pd   -0.05799    0.22259    0.17324
 62 Pd    0.03312    0.02959   -0.11316
 63 Pd   -0.08533    0.04013    0.00309

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Pd     Pd               
                 Pd     Pd     Au     Pd                    
                              Pd     Pd     Pd     Pd       
            Pd     Au    APd    APd    Pd     Pd            
       Pd     Pd     Au     Pd                              
                    Pd    APd    PPd    PAu    Au           
               Pd     Au     Pd     Pd                      
                     Pd     Pd     Pd     Pd                
                Au     Pd     Au     Pd                     
                      Pd     Pd     Pd     Pd               
           Pd    PPd    PAu    PPd    Pd                    
                                                            
            Pd     Pd     Au     Pd                         
       Pd     Pd     Au     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.690064   -0.001079   10.005294    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.107287    2.465887    9.992781    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.515778   -0.023307    9.933995    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.956339    2.481865    9.916264    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.405669    3.304462   12.336315    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.963060    0.802367   12.343065    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.518861    3.305262   12.319838    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.089838    0.804663   12.324871    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.543779    1.652887   14.609816    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.952420    4.080843   14.626852    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.406395    1.634666   14.656735    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.806711    4.077739   14.627524    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.223797    4.919722   16.954934    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.800326    2.445443   16.941795    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.379009    4.899018   17.012462    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.980442    2.463520   16.961048    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.532180    4.926882   10.003982    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.968416    7.366808   10.000028    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.385399    4.935736    9.995852    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.788948    7.361207   10.009488    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.191317    8.162699   12.335637    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.809124    5.746396   12.307127    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.392980    8.198324   12.305767    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.959390    5.728011   12.292902    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.403123    6.571898   14.613326    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.783630    8.998711   14.610542    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.222301    6.565790   14.626662    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.646412    8.981930   14.643242    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.391383   -0.002057   16.941905    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.638604    7.361574   16.942916    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.548932   -0.032319   17.012908    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.804130    7.377270   16.958113    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.404419   -0.006929    9.976526    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.819929    2.451984    9.991509    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.865548    0.013105    9.996603    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.274636    2.452378    9.998069    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.712290    3.271084   12.295977    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.282497    0.816676   12.319933    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.207542    3.271443   12.307007    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.827257    0.834109   12.326408    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.205874    1.622545   14.631284    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.620099    4.104108   14.651267    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.678905    1.609981   14.626916    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.127218    4.114129   14.629640    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.530450    4.918329   16.961187    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.099949    2.481371   17.015914    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.701270    4.927060   16.956665    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.270045    2.447144   16.954332    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.216049    4.916552   10.008813    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.632596    7.354098    9.992664    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.701063    4.921484    9.996014    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.120186    7.362007    9.984975    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.560606    8.204394   12.295287    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.123074    5.717136   12.303146    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.041937    8.169333   12.315860    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.615858    5.744106   12.308530    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.043648    6.560083   14.645482    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.464633    9.034067   14.660106    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.514713    6.540155   14.653042    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.965543    9.048289   14.642222    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.680022   -0.010842   16.949481    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.952766    7.394375   16.967822    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.868055    0.002959   16.939182    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.112503    7.376129   16.950807    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:31:32  -190.876663  -1.52
iter:   2 15:34:54  -186.033546  -1.97  -1.93
iter:   3 15:38:16  -188.430184  -2.46  -2.22
iter:   4 15:41:34  -184.948175  -2.82  -2.00
iter:   5 15:44:53  -184.596882  -3.27  -2.41
iter:   6 15:48:14  -184.480604c -3.23  -2.59
iter:   7 15:51:26  -184.430823c -3.63  -2.72
iter:   8 15:54:33  -184.417659c -3.90  -2.86
iter:   9 15:57:40  -184.412029c -4.49  -2.97
iter:  10 16:00:45  -184.408079c -4.69  -3.04
iter:  11 16:03:53  -184.413592c -4.79  -3.09
iter:  12 16:07:00  -184.402196c -4.84  -3.08
iter:  13 16:10:07  -184.400370c -5.01  -3.26
iter:  14 16:13:12  -184.401319c -5.26  -3.36
iter:  15 16:16:20  -184.400852c -5.57  -3.41
iter:  16 16:19:25  -184.400223c -5.67  -3.46
iter:  17 16:22:29  -184.400878c -5.63  -3.49
iter:  18 16:25:33  -184.399566c -5.85  -3.50
iter:  19 16:28:37  -184.398988c -6.05  -3.65
iter:  20 16:31:43  -184.399009c -5.95  -3.74
iter:  21 16:34:52  -184.399210c -6.03  -3.79
iter:  22 16:38:02  -184.398796c -6.15  -3.82
iter:  23 16:41:14  -184.398872c -6.52  -3.90
iter:  24 16:44:22  -184.398835c -6.75  -3.96
iter:  25 16:47:33  -184.398800c -6.90  -4.01c
iter:  26 16:50:42  -184.398876c -6.80  -4.08c
iter:  27 16:53:52  -184.398999c -6.86  -4.14c
iter:  28 16:56:59  -184.398924c -7.18  -4.17c
iter:  29 17:00:08  -184.398990c -7.42c -4.21c

Converged after 29 iterations.

Dipole moment: (-24.950535, 2.139240, -0.009939) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -316.835744
Potential:      +48.263792
External:        +0.000000
XC:             +90.117227
Entropy (-ST):   -3.448991
Local:           -4.219769
--------------------------
Free energy:   -186.123485
Extrapolated:  -184.398990

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44794    1.45638
  0   476     -0.44203    1.43269
  0   477     -0.41986    1.33844
  0   478     -0.40836    1.28657

  1   475     -0.39000    1.20028
  1   476     -0.36740    1.08982
  1   477     -0.34072    0.95669
  1   478     -0.32560    0.88159


Fermi level: -0.34939

No gap

Forces in eV/Ang:
  0 Pd   -0.10587    0.00027   -0.00452
  1 Pd   -0.02043   -0.00645   -0.07848
  2 Au    0.00987   -0.02854   -0.21029
  3 Au    0.02949    0.00592   -0.23812
  4 Au   -0.10209   -0.07108   -0.16422
  5 Au    0.02037    0.04402   -0.28116
  6 Pd    0.10557   -0.03445   -0.18670
  7 Pd    0.00908   -0.07436   -0.11239
  8 Au   -0.11743   -0.08356    0.27557
  9 Pd    0.10646    0.08081    0.09018
 10 Pd    0.04349   -0.01866    0.06594
 11 Pd    0.02181    0.04510    0.13199
 12 Pd   -0.00809    0.03768    0.04593
 13 Pd    0.07919   -0.04101    0.00645
 14 Au    0.01507    0.05163    0.21375
 15 Pd   -0.01440   -0.05888    0.03838
 16 Pd   -0.03649    0.06747   -0.06316
 17 Pd    0.04741   -0.00114   -0.07595
 18 Pd    0.06453    0.04802   -0.05955
 19 Pd   -0.02452   -0.05725   -0.00728
 20 Pd   -0.04106    0.03162   -0.05797
 21 Pd    0.04843    0.02021   -0.02791
 22 Pd   -0.02870    0.00259   -0.09891
 23 Pd    0.01194    0.06382   -0.01665
 24 Au   -0.10811   -0.11043    0.07982
 25 Pd    0.10110    0.10208    0.07304
 26 Pd    0.02440   -0.01322    0.03751
 27 Pd   -0.04480   -0.01850    0.13883
 28 Pd    0.03468   -0.02546    0.04328
 29 Pd    0.03702   -0.08417    0.03041
 30 Au   -0.01830    0.04526    0.19394
 31 Pd   -0.01080   -0.03726    0.02617
 32 Pd    0.05119    0.01335   -0.02854
 33 Pd    0.03542    0.00557   -0.05836
 34 Pd    0.02218    0.04944   -0.08352
 35 Pd   -0.03514   -0.01414   -0.03689
 36 Au   -0.14133    0.01722    0.04620
 37 Pd   -0.00477    0.04827   -0.03442
 38 Pd    0.13959    0.01800   -0.01862
 39 Pd    0.02073    0.00201    0.01032
 40 Pd    0.02723    0.02018   -0.02012
 41 Au    0.04719   -0.04911   -0.04840
 42 Pd   -0.00224    0.07133    0.08880
 43 Pd   -0.14108   -0.06107    0.08226
 44 Pd   -0.00320    0.01636    0.11020
 45 Au   -0.02270   -0.03971    0.22622
 46 Pd   -0.01191    0.07169    0.06496
 47 Pd   -0.08638   -0.05591    0.01342
 48 Pd    0.00848   -0.01818    0.00522
 49 Pd   -0.03275   -0.05183   -0.06164
 50 Pd   -0.04168    0.03202   -0.06894
 51 Pd    0.01103   -0.03416   -0.09048
 52 Au   -0.00093   -0.04617    0.06281
 53 Pd   -0.03238    0.08098   -0.04669
 54 Au    0.09776   -0.03098   -0.05909
 55 Pd   -0.03061   -0.09680    0.00430
 56 Pd   -0.02597   -0.01279   -0.00386
 57 Pd    0.04352   -0.01551   -0.02972
 58 Au    0.09927    0.14499   -0.03997
 59 Pd   -0.07683   -0.03815   -0.03120
 60 Pd   -0.00256   -0.01421    0.02640
 61 Pd   -0.00204    0.04446    0.01400
 62 Pd    0.00216    0.01412    0.01409
 63 Pd   -0.05279    0.04531    0.07737

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Pd     Pd               
                 Pd     Pd     Au     Pd                    
                              Pd     Pd     Pd     Pd       
            Pd     Au    APd    APd    Pd     Pd            
       Pd     Pd     Au     Pd                              
                    Pd    APd    PPd    PAu    Au           
               Pd     Au     Pd     Pd                      
                     Pd     Pd     Pd     Pd                
                Au     Pd     Au     Pd                     
                      Pd     Pd     Pd     Pd               
           Pd    PPd    PAu    PPd    Pd                    
                                                            
            Pd     Pd     Au     Pd                         
       Pd     Pd     Au     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.676666   -0.001246   10.005779    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.102632    2.466752    9.983183    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.512456   -0.030554    9.899799    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.959048    2.486940    9.875908    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.400037    3.302036   12.322513    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.966027    0.803972   12.318140    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.526205    3.306850   12.300669    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.085129    0.794184   12.314462    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.532102    1.646722   14.634583    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.962545    4.086692   14.635137    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.416267    1.632045   14.667889    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.810943    4.079253   14.640346    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.224567    4.924606   16.960589    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.809458    2.438945   16.940895    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.380905    4.901613   17.046290    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.982895    2.458419   16.967017    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.526942    4.936212    9.998036    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.975213    7.365724    9.992013    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.393679    4.944620    9.988809    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.785060    7.353180   10.010443    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.182705    8.160854   12.332932    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.816605    5.750806   12.302417    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.392792    8.199885   12.293312    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.960801    5.733686   12.286797    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.396392    6.563671   14.618060    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.792041    9.007373   14.614054    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.226231    6.566719   14.629351    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.644004    8.974812   14.659641    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.397598   -0.005119   16.944914    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.643418    7.350771   16.944751    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.548659   -0.033411   17.044725    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.804450    7.374272   16.962260    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.414746   -0.006778    9.969247    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.828000    2.451594    9.983804    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.868037    0.020706    9.987166    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.269315    2.449978    9.993823    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.699185    3.271918   12.297066    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.281810    0.821328   12.316862    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.220953    3.272426   12.303257    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.835107    0.837043   12.329237    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.207118    1.621824   14.628726    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.622625    4.100464   14.649353    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.674424    1.612379   14.635066    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.113443    4.111042   14.637596    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.528414    4.920708   16.974765    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.093721    2.481537   17.051685    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.699830    4.936868   16.964645    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.258478    2.439382   16.956445    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.217161    4.914960   10.010965    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.628952    7.345352    9.984822    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.696442    4.926089    9.988010    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121197    7.356564    9.972692    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.564288    8.201908   12.298006    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.120025    5.722648   12.295730    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.050362    8.162083   12.309443    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.609398    5.735744   12.307476    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.039319    6.560020   14.647222    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.468045    9.036735   14.661770    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.520639    6.553133   14.652341    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958698    9.051150   14.640482    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.675710   -0.014312   16.952084    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.951497    7.403113   16.972447    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.868885    0.004987   16.938614    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.105378    7.381643   16.959033    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:04:43  -186.912704  -2.14
iter:   2 17:07:49  -186.915484  -2.22  -2.14
iter:   3 17:11:02  -187.438126  -2.52  -2.16
iter:   4 17:14:12  -184.572221  -3.19  -2.09
iter:   5 17:17:19  -184.502455  -3.95  -2.79
iter:   6 17:20:27  -184.487025c -4.08  -2.95
iter:   7 17:23:36  -184.477178c -4.61  -3.02
iter:   8 17:26:45  -184.469935c -4.38  -3.14
iter:   9 17:29:51  -184.468898c -4.90  -3.31
iter:  10 17:32:57  -184.470318c -5.45  -3.38
iter:  11 17:36:06  -184.467379c -5.69  -3.36
iter:  12 17:39:14  -184.467319c -5.69  -3.48
iter:  13 17:42:23  -184.466247c -5.35  -3.59
iter:  14 17:45:31  -184.466580c -6.04  -3.76
iter:  15 17:48:41  -184.466308c -6.36  -3.85
iter:  16 17:51:46  -184.466490c -6.29  -3.86
iter:  17 17:54:51  -184.465872c -6.23  -3.81
iter:  18 17:57:55  -184.465973c -6.39  -3.99
iter:  19 18:00:59  -184.465797c -6.75  -4.19c
iter:  20 18:04:00  -184.465915c -6.72  -4.28c
iter:  21 18:07:05  -184.465866c -7.15  -4.39c
iter:  22 18:10:11  -184.465924c -7.24  -4.41c
iter:  23 18:13:20  -184.465878c -7.53c -4.39c

Converged after 23 iterations.

Dipole moment: (-25.084566, 2.509595, -0.012797) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -323.944125
Potential:      +54.106800
External:        +0.000000
XC:             +91.441076
Entropy (-ST):   -3.449400
Local:           -4.344929
--------------------------
Free energy:   -186.190578
Extrapolated:  -184.465878

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45420    1.46079
  0   476     -0.44865    1.43868
  0   477     -0.42493    1.33812
  0   478     -0.41283    1.28351

  1   475     -0.39429    1.19621
  1   476     -0.37144    1.08432
  1   477     -0.34510    0.95285
  1   478     -0.33033    0.87956


Fermi level: -0.35453

No gap

Forces in eV/Ang:
  0 Pd   -0.03136    0.00978   -0.06019
  1 Pd    0.00036   -0.02128   -0.03750
  2 Au    0.03093    0.01124   -0.10997
  3 Au    0.01903   -0.02024   -0.14273
  4 Au   -0.03052   -0.05560   -0.08532
  5 Au   -0.05025    0.02237   -0.09959
  6 Pd    0.04869   -0.11143   -0.04609
  7 Pd    0.11149    0.04534   -0.06996
  8 Au    0.00956   -0.01061    0.06288
  9 Pd    0.01564    0.01490    0.07111
 10 Pd   -0.11464   -0.00030   -0.07498
 11 Pd   -0.03310    0.05284    0.05111
 12 Pd   -0.00779   -0.00153    0.04519
 13 Pd    0.02472    0.02194    0.06241
 14 Au   -0.00479    0.03052    0.12360
 15 Pd   -0.03565   -0.03130    0.03912
 16 Pd    0.00628    0.01667   -0.07690
 17 Pd   -0.01826    0.01838   -0.08669
 18 Pd    0.01575   -0.03388   -0.05998
 19 Pd    0.01251    0.00639   -0.07014
 20 Pd    0.09776    0.11445   -0.07656
 21 Pd   -0.03597   -0.06761    0.06964
 22 Pd   -0.05084   -0.02645    0.03501
 23 Pd    0.01749    0.01739    0.02364
 24 Au   -0.01666   -0.02199    0.07200
 25 Pd    0.01869    0.02237    0.10522
 26 Pd   -0.04461   -0.03178    0.03384
 27 Pd   -0.03132    0.10815   -0.00327
 28 Pd   -0.02016   -0.01694    0.07888
 29 Pd   -0.01232   -0.01353    0.08513
 30 Au   -0.01418    0.03442    0.13272
 31 Pd   -0.02366   -0.01740    0.00800
 32 Pd   -0.00875    0.01276   -0.00481
 33 Pd   -0.03612    0.02075   -0.03704
 34 Pd   -0.00748   -0.03133   -0.05047
 35 Pd    0.01655    0.01580   -0.07302
 36 Au    0.06665    0.00054    0.00508
 37 Pd    0.00371    0.00434   -0.00490
 38 Pd   -0.03630    0.01817    0.02446
 39 Pd   -0.05759   -0.01878   -0.02900
 40 Pd    0.04425    0.05649   -0.03348
 41 Au    0.00840   -0.01840    0.04119
 42 Pd    0.06590    0.06238    0.08492
 43 Pd    0.01519   -0.05011    0.05716
 44 Pd    0.01462    0.01786    0.02947
 45 Au   -0.01865   -0.02940    0.13817
 46 Pd   -0.00963   -0.01526    0.06185
 47 Pd   -0.01142    0.01007    0.02999
 48 Pd    0.00739   -0.03256   -0.04764
 49 Pd   -0.01738    0.01825   -0.02775
 50 Pd   -0.03250   -0.01523   -0.05540
 51 Pd    0.02354    0.03138   -0.06704
 52 Au   -0.02466   -0.00164   -0.03692
 53 Pd   -0.01047    0.00572    0.03105
 54 Au   -0.01686    0.05849   -0.02197
 55 Pd    0.03084   -0.01068    0.01710
 56 Pd    0.04963   -0.01797   -0.04689
 57 Pd   -0.00660   -0.06300   -0.07221
 58 Au    0.00976   -0.00730    0.01280
 59 Pd    0.02446   -0.07085   -0.04314
 60 Pd    0.05066    0.00450    0.02425
 61 Pd   -0.00080   -0.01563    0.00901
 62 Pd   -0.00289   -0.02065    0.05714
 63 Pd    0.00980    0.01790    0.05438

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Pd     Pd               
                 Pd     Pd     Au     Pd                    
                              Pd     Pd     Pd     Pd       
            Pd     Au    APd    APd    Pd     Pd            
       Pd     Pd     Au     Pd                              
                    Pd    APd    PPd    PAu    Au           
               Pd     Au     Pd     Pd                      
                     Pd     Pd     Pd     Pd                
                Au     Pd     Au     Pd                     
                      Pd     Pd     Pd     Pd               
           Pd    PPd    PAu    PPd    Pd                    
                                                            
            Pd     Pd     Au     Pd                         
       Pd     Pd     Au     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.665469   -0.000096    9.998347    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.099513    2.464952    9.973266    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.513238   -0.034127    9.864514    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.962649    2.488418    9.832081    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.395600    3.295660   12.306360    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.960986    0.806396   12.295575    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.534422    3.294871   12.286070    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.095519    0.794402   12.301014    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.528415    1.643649   14.652346    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.968738    4.090186   14.647875    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.407624    1.630544   14.664671    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.809243    4.085630   14.652508    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.224563    4.926992   16.969540    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.817221    2.438025   16.948174    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.381251    4.905654   17.082922    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.980922    2.452399   16.975769    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.524828    4.943599    9.985360    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.976600    7.367284    9.976784    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.400153    4.945720    9.977273    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.784427    7.349565   10.002215    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.190085    8.173139   12.322912    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.816175    5.744713   12.308865    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.387111    8.197596   12.291519    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.963844    5.738124   12.285353    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.393118    6.558474   14.628266    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.797378    9.013381   14.627942    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.222606    6.563872   14.634555    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.639712    8.983879   14.667353    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.398793   -0.008931   16.956173    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.644328    7.343263   16.956394    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.547343   -0.031796   17.081704    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.802047    7.370986   16.965795    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.420336   -0.005537    9.963498    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.828653    2.453780    9.974705    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.868222    0.020958    9.975881    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.268440    2.450623    9.981977    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.702967    3.271948   12.296624    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.281917    0.823821   12.315058    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.221583    3.274911   12.304078    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.833353    0.837013   12.327372    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.212910    1.627848   14.622903    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.623845    4.097011   14.655368    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.679416    1.619627   14.649599    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.109735    4.104370   14.648533    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.528729    4.924452   16.985673    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.086777    2.479534   17.091413    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.697813    4.940207   16.977011    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.250682    2.436434   16.961714    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.218744    4.910021   10.006239    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.624899    7.342451    9.976996    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.689908    4.926652    9.976667    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.124739    7.357525    9.957001    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.564259    8.201584   12.292620    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.117403    5.724608   12.295479    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.051101    8.164946   12.303528    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.609236    5.731329   12.308647    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.043334    6.558134   14.642643    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.468197    9.031338   14.654898    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.522680    6.557023   14.655240    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.959422    9.045890   14.634581    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.678823   -0.016116   16.956428    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.950367    7.406691   16.977085    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.869129    0.003366   16.945133    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.102811    7.386842   16.970056    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:18:03  -186.370314  -2.26
iter:   2 18:21:31  -185.673286  -2.27  -2.15
iter:   3 18:25:00  -186.565482  -2.81  -2.37
iter:   4 18:28:31  -184.541553  -3.39  -2.16
iter:   5 18:31:59  -184.527966  -4.24  -2.94
iter:   6 18:35:24  -184.515721c -4.13  -3.02
iter:   7 18:38:52  -184.511438c -4.76  -3.19
iter:   8 18:42:19  -184.510079c -5.03  -3.31
iter:   9 18:45:43  -184.509535c -5.45  -3.39
iter:  10 18:49:07  -184.515283c -5.40  -3.45
iter:  11 18:52:32  -184.508926c -5.35  -3.30
iter:  12 18:55:58  -184.508596c -5.71  -3.67
iter:  13 18:59:24  -184.508216c -6.02  -3.80
iter:  14 19:02:46  -184.508171c -6.43  -3.85
iter:  15 19:06:09  -184.507914c -6.50  -3.93
iter:  16 19:09:33  -184.508348c -6.33  -3.92
iter:  17 19:12:59  -184.507587c -6.40  -3.82
iter:  18 19:16:25  -184.507454c -6.64  -4.12c
iter:  19 19:19:50  -184.507426c -7.01  -4.22c
iter:  20 19:23:16  -184.507478c -6.77  -4.30c
iter:  21 19:26:41  -184.507414c -7.23  -4.44c
iter:  22 19:30:06  -184.507483c -7.37  -4.46c
iter:  23 19:33:32  -184.507452c -7.66c -4.41c

Converged after 23 iterations.

Dipole moment: (-25.879881, 3.063045, -0.013531) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -333.952538
Potential:      +62.393228
External:        +0.000000
XC:             +93.146469
Entropy (-ST):   -3.442867
Local:           -4.373178
--------------------------
Free energy:   -186.228886
Extrapolated:  -184.507452

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.46103    1.46605
  0   476     -0.45575    1.44513
  0   477     -0.43099    1.34062
  0   478     -0.41655    1.27530

  1   475     -0.39919    1.19335
  1   476     -0.37543    1.07686
  1   477     -0.34921    0.94597
  1   478     -0.33402    0.87069


Fermi level: -0.36003

No gap

Forces in eV/Ang:
  0 Pd    0.03288    0.00081   -0.04030
  1 Pd    0.02336   -0.01012   -0.03363
  2 Au    0.01072    0.02925   -0.05793
  3 Au   -0.01082   -0.01349   -0.07009
  4 Au   -0.01814   -0.00751    0.00132
  5 Au   -0.04090    0.02628   -0.02011
  6 Pd    0.01706   -0.02440    0.01527
  7 Pd    0.04641    0.03177   -0.00303
  8 Au    0.03140    0.03272   -0.02121
  9 Pd   -0.02707   -0.03071    0.01614
 10 Pd   -0.05840    0.01198   -0.05832
 11 Pd   -0.06911   -0.01606    0.01606
 12 Pd   -0.01001   -0.01916    0.04255
 13 Pd   -0.04337    0.02318    0.01502
 14 Au   -0.01714   -0.01363    0.04509
 15 Pd   -0.01182    0.00963    0.04231
 16 Pd    0.01866   -0.02576   -0.02393
 17 Pd   -0.02498    0.00657   -0.04955
 18 Pd   -0.02075   -0.03790   -0.02806
 19 Pd    0.01439    0.02701   -0.01896
 20 Pd    0.02653    0.02838   -0.02804
 21 Pd   -0.03074   -0.00678    0.03232
 22 Pd    0.04397   -0.00849    0.04542
 23 Pd   -0.00823   -0.04676    0.00460
 24 Au    0.01718    0.02456    0.04829
 25 Pd   -0.01032   -0.02467    0.02197
 26 Pd    0.00075    0.02534    0.00089
 27 Pd   -0.01460    0.05679   -0.01301
 28 Pd   -0.02708    0.00364    0.02507
 29 Pd   -0.02710    0.03957    0.02979
 30 Au    0.00500   -0.00282    0.06266
 31 Pd   -0.00427    0.00743    0.02697
 32 Pd   -0.02913    0.00711   -0.02794
 33 Pd   -0.03113    0.00316   -0.02762
 34 Pd   -0.02046   -0.02852   -0.01737
 35 Pd    0.02295    0.01596   -0.02559
 36 Au    0.07628   -0.01531   -0.01185
 37 Pd    0.03824    0.00926   -0.00825
 38 Pd   -0.05383    0.00174    0.01015
 39 Pd   -0.04724   -0.01041   -0.04268
 40 Pd   -0.02191   -0.00445    0.00919
 41 Au    0.00269    0.03363    0.03980
 42 Pd    0.07011   -0.00036    0.01929
 43 Pd    0.09338   -0.02519    0.04099
 44 Pd    0.00251   -0.00528    0.00188
 45 Au    0.00549    0.00451    0.06340
 46 Pd    0.00678   -0.03816    0.02984
 47 Pd    0.02786    0.02286    0.04170
 48 Pd   -0.00534   -0.01135   -0.02687
 49 Pd    0.00980    0.03152   -0.00626
 50 Pd    0.00681   -0.01975   -0.01081
 51 Pd   -0.00429    0.03203   -0.01918
 52 Au   -0.03730   -0.00183   -0.08047
 53 Pd    0.03851   -0.04636   -0.00008
 54 Au   -0.03887    0.03981   -0.02171
 55 Pd    0.02442    0.03711    0.00741
 56 Pd    0.00379    0.00093    0.00940
 57 Pd   -0.02246    0.00172   -0.01034
 58 Au   -0.02396   -0.07458    0.02004
 59 Pd    0.04705   -0.00382   -0.00091
 60 Pd    0.02602    0.00690    0.02396
 61 Pd   -0.00122   -0.02915    0.01369
 62 Pd   -0.00379   -0.01810   -0.00813
 63 Pd    0.02225   -0.01106    0.00357

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Pd     Pd               
                 Pd     Pd     Au     Pd                    
                              Pd     Pd     Pd     Pd       
            Pd     Au    APd    APd    Pd     Pd            
       Pd     Pd     Au     Pd                              
                    Pd    APd    PPd    PAu    Au           
               Pd     Au     Pd     Pd                      
                     Pd     Pd     Pd     Pd                
                Au     Pd     Au     Pd                     
                      Pd     Pd     Pd     Pd               
           Pd    PPd    PAu    PPd    Pd                    
                                                            
            Pd     Pd     Au     Pd                         
       Pd     Pd     Au     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.664077    0.000215    9.991350    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.100949    2.463332    9.963974    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.514227   -0.032589    9.840452    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.962683    2.487998    9.803075    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.390248    3.292298   12.299104    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.955107    0.811176   12.280817    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.540786    3.289173   12.279732    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.103074    0.796029   12.294811    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.528633    1.645610   14.660353    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.969211    4.088499   14.655124    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.400262    1.631192   14.658857    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.800433    4.085356   14.660910    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.223290    4.926159   16.978780    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.815353    2.439336   16.951574    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.379474    4.905523   17.105429    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.979320    2.450982   16.984951    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.525580    4.944045    9.977748    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.975245    7.368264    9.964579    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.400858    4.942980    9.969110    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.785266    7.350412    9.998085    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.193085    8.179372   12.316011    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.813812    5.743642   12.313414    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.391782    8.196317   12.294019    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.963716    5.734256   12.284252    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.392596    6.558239   14.638595    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.799579    9.013800   14.635072    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.223000    6.566900   14.636583    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.635986    8.991880   14.671665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.396892   -0.010047   16.962876    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.642081    7.344260   16.963481    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.547577   -0.031772   17.106130    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.800963    7.370429   16.971318    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.420053   -0.004176    9.956695    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.826492    2.454614    9.966961    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.866133    0.019072    9.968555    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.270026    2.452336    9.974860    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.710414    3.270145   12.295465    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.287033    0.826957   12.312643    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.218183    3.275997   12.304700    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.828327    0.836222   12.321791    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.211524    1.628443   14.622293    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.625346    4.099811   14.661320    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.689116    1.622076   14.657608    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.117879    4.098436   14.658718    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.528674    4.925116   16.991873    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.084615    2.479503   17.117586    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.697943    4.938255   16.985828    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.249822    2.436909   16.969090    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.218631    4.906978   10.002076    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.624406    7.343947    9.972406    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.688225    4.925267    9.970650    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.125163    7.360717    9.947865    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.559898    8.200398   12.281460    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121294    5.720380   12.293477    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.048408    8.169228   12.297520    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.610955    5.733053   12.309709    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.043547    6.557776   14.643362    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.466178    9.030948   14.652226    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.521780    6.551366   14.658156    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.964032    9.044644   14.632659    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.682093   -0.016383   16.961369    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.949679    7.405604   16.981018    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.868851    0.001079   16.945311    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.103440    7.387888   16.975119    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:38:26  -185.548587  -2.54
iter:   2 19:41:46  -184.962589  -2.55  -2.28
iter:   3 19:45:13  -185.178335  -3.31  -2.58
iter:   4 19:48:36  -184.553288  -3.77  -2.38
iter:   5 19:51:57  -184.534392  -4.59  -2.96
iter:   6 19:55:15  -184.524323c -4.37  -3.15
iter:   7 19:58:35  -184.523143c -4.91  -3.34
iter:   8 20:01:58  -184.521874c -5.36  -3.45
iter:   9 20:05:18  -184.522415c -5.88  -3.52
iter:  10 20:08:38  -184.525900c -5.56  -3.53
iter:  11 20:11:57  -184.521797c -5.54  -3.38
iter:  12 20:15:18  -184.521464c -5.92  -3.74
iter:  13 20:18:38  -184.521610c -6.35  -3.88
iter:  14 20:21:58  -184.521397c -6.59  -3.93
iter:  15 20:25:21  -184.521556c -6.34  -4.01c
iter:  16 20:28:47  -184.521522c -6.37  -4.00c
iter:  17 20:32:12  -184.521149c -6.72  -3.91
iter:  18 20:35:37  -184.521055c -7.06  -4.28c
iter:  19 20:38:58  -184.521046c -7.36  -4.37c
iter:  20 20:42:22  -184.520972c -7.20  -4.42c
iter:  21 20:45:44  -184.520984c -7.36  -4.51c
iter:  22 20:49:07  -184.520973c -7.62c -4.56c

Converged after 22 iterations.

Dipole moment: (-25.680491, 3.499923, -0.015114) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -340.977221
Potential:      +68.244725
External:        +0.000000
XC:             +94.327404
Entropy (-ST):   -3.439432
Local:           -4.396165
--------------------------
Free energy:   -186.240689
Extrapolated:  -184.520973

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.46543    1.46823
  0   476     -0.45995    1.44656
  0   477     -0.43578    1.34483
  0   478     -0.41941    1.27079

  1   475     -0.40305    1.19342
  1   476     -0.37829    1.07198
  1   477     -0.35203    0.94087
  1   478     -0.33652    0.86408


Fermi level: -0.36387

No gap

Forces in eV/Ang:
  0 Pd    0.04653   -0.00676   -0.00909
  1 Pd    0.02386    0.00013   -0.01960
  2 Au   -0.00241    0.01923   -0.01755
  3 Au   -0.01400   -0.00339   -0.02272
  4 Au    0.01463    0.01976    0.01632
  5 Au   -0.02605   -0.00032    0.01596
  6 Pd   -0.01174    0.01246    0.02197
  7 Pd    0.01297    0.01100    0.01567
  8 Au    0.03509    0.00177   -0.02790
  9 Pd   -0.01459   -0.02424    0.00231
 10 Pd   -0.02406   -0.00206   -0.02340
 11 Pd   -0.03273   -0.01567   -0.00538
 12 Pd   -0.01130   -0.01437    0.01787
 13 Pd   -0.05184    0.00203   -0.00510
 14 Au   -0.01620   -0.01696   -0.00067
 15 Pd   -0.00550    0.01521    0.03228
 16 Pd    0.01645   -0.03283   -0.00138
 17 Pd   -0.00489   -0.00571   -0.00236
 18 Pd   -0.02766   -0.01775    0.00153
 19 Pd    0.00735    0.02064    0.00858
 20 Pd    0.00408   -0.00281   -0.00377
 21 Pd   -0.02169    0.00494    0.01234
 22 Pd    0.01381   -0.00647    0.02263
 23 Pd   -0.00023   -0.01489    0.00326
 24 Au    0.01330    0.01024    0.01409
 25 Pd    0.00259   -0.01693   -0.00217
 26 Pd    0.00303    0.02121    0.00040
 27 Pd   -0.00136    0.02692   -0.02676
 28 Pd   -0.01622    0.01567   -0.00746
 29 Pd   -0.01550    0.03499    0.00007
 30 Au    0.00200    0.00028    0.00641
 31 Pd    0.00742    0.00813    0.03382
 32 Pd   -0.03597    0.00801   -0.04308
 33 Pd   -0.01671   -0.00512   -0.01189
 34 Pd   -0.00622   -0.00048   -0.00338
 35 Pd    0.01256    0.00529    0.01042
 36 Au    0.03310    0.00490    0.00896
 37 Pd    0.01366   -0.01319   -0.00097
 38 Pd   -0.02796    0.00068    0.01680
 39 Pd   -0.00986    0.00069   -0.03181
 40 Pd   -0.01138   -0.00958    0.01448
 41 Au   -0.01014    0.00833    0.01045
 42 Pd    0.02003   -0.00666    0.00051
 43 Pd    0.04984   -0.00408    0.01612
 44 Pd    0.00032   -0.01722    0.01119
 45 Au    0.02258    0.00072    0.01606
 46 Pd    0.00564   -0.02016    0.00887
 47 Pd    0.02556    0.01296    0.01851
 48 Pd   -0.00843    0.01180    0.00365
 49 Pd    0.01120    0.01956   -0.00107
 50 Pd    0.02184   -0.00800    0.01837
 51 Pd   -0.02231    0.00309   -0.00458
 52 Au    0.01883   -0.00257   -0.01396
 53 Pd    0.02167   -0.03115   -0.00066
 54 Au   -0.03133    0.00513    0.01635
 55 Pd    0.02012    0.02410   -0.00228
 56 Pd    0.00484    0.01611    0.01899
 57 Pd   -0.01372    0.00143   -0.00236
 58 Au   -0.02052   -0.02131   -0.01397
 59 Pd    0.01274    0.01067   -0.01040
 60 Pd    0.00572    0.00899    0.01917
 61 Pd   -0.00275   -0.02352    0.01432
 62 Pd   -0.00240   -0.00316   -0.02773
 63 Pd    0.01090   -0.01940   -0.01849

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Pd     Pd               
                 Pd     Pd     Au     Pd                    
                              Pd     Pd     Pd     Pd       
            Pd     Au    APd    APd    Pd     Pd            
       Pd     Pd     Au     Pd                              
                    Pd    APd    PPd    PAu    Au           
               Pd     Au     Pd     Pd                      
                     Pd     Pd     Pd     Pd                
                Au     Pd     Au     Pd                     
                      Pd     Pd     Pd     Pd               
           Pd    PPd    PAu    PPd    Pd                    
                                                            
            Pd     Pd     Au     Pd                         
       Pd     Pd     Au     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.668869   -0.000567    9.988815    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.104146    2.462919    9.959200    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.514398   -0.029957    9.832538    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.961224    2.487343    9.793462    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.390110    3.293336   12.298199    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.950823    0.812451   12.277546    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.541503    3.289051   12.279716    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.106551    0.797259   12.294570    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.532136    1.645273   14.660843    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.968453    4.085973   14.657642    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.395862    1.630879   14.655150    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.794860    4.083972   14.662929    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.221485    4.924483   16.983070    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.809149    2.439572   16.951759    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.377218    4.903971   17.110849    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.977990    2.452052   16.990966    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.527552    4.940477    9.975535    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.974715    7.367760    9.961392    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.397990    4.940466    9.967319    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.786205    7.352771    9.998197    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.194159    8.180805   12.313563    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.810893    5.744004   12.315746    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.393783    8.195180   12.296611    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.963826    5.732395   12.284562    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.393050    6.558345   14.643103    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.801304    9.012745   14.637043    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.223488    6.569815   14.637441    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.634646    8.996950   14.670083    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.394671   -0.008475   16.963661    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.639996    7.348183   16.965195    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.547608   -0.031028   17.112612    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.801529    7.370968   16.976764    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.415651   -0.002728    9.949936    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.824066    2.454234    9.963615    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.865174    0.018985    9.966071    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.271680    2.453239    9.974529    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.714730    3.270682   12.296991    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.289572    0.826214   12.311794    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.215232    3.276506   12.306930    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.826091    0.836057   12.316759    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.210279    1.627755   14.623788    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.624806    4.100774   14.663196    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.693547    1.622609   14.660045    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.124321    4.096160   14.663346    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.528779    4.923185   16.995318    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.087042    2.479000   17.125878    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.698558    4.935878   16.989107    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.252243    2.438241   16.972830    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.217620    4.907742   10.001736    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.625426    7.346397    9.970943    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.690301    4.924221    9.971294    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.122533    7.361467    9.944893    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.561432    8.199382   12.278480    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.124361    5.716546   12.292835    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.044836    8.170596   12.298085    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.613743    5.735462   12.309724    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.044179    6.559582   14.645670    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.464502    9.030593   14.650851    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.520067    6.549091   14.656382    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.965742    9.045035   14.630547    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.683610   -0.015317   16.964937    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.949229    7.402625   16.983538    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.868489    0.000357   16.942140    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.104547    7.385995   16.974402    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:54:04  -184.878145  -3.16
iter:   2 20:57:26  -187.432861  -2.76  -2.53
iter:   3 21:00:51  -184.609253  -3.13  -2.10
iter:   4 21:04:14  -184.531941  -4.16  -2.92
iter:   5 21:07:40  -184.530558c -4.85  -3.34
iter:   6 21:11:04  -184.526597c -5.19  -3.43
iter:   7 21:14:30  -184.525305c -5.23  -3.56
iter:   8 21:17:59  -184.524931c -5.69  -3.72
iter:   9 21:21:26  -184.524799c -6.31  -3.80
iter:  10 21:24:51  -184.524805c -6.32  -3.84
iter:  11 21:28:15  -184.524924c -6.21  -3.91
iter:  12 21:31:38  -184.524569c -6.72  -4.10c
iter:  13 21:35:03  -184.524666c -6.98  -4.27c
iter:  14 21:38:25  -184.524531c -7.08  -4.31c
iter:  15 21:41:43  -184.524477c -7.20  -4.42c
iter:  16 21:45:00  -184.524514c -7.24  -4.45c
iter:  17 21:48:25  -184.524426c -7.40c -4.41c

Converged after 17 iterations.

Dipole moment: (-25.628701, 3.282224, -0.013709) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -343.132671
Potential:      +70.014332
External:        +0.000000
XC:             +94.707656
Entropy (-ST):   -3.438411
Local:           -4.394538
--------------------------
Free energy:   -186.243632
Extrapolated:  -184.524426

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.46680    1.46733
  0   476     -0.46177    1.44742
  0   477     -0.43822    1.34852
  0   478     -0.42078    1.26968

  1   475     -0.40485    1.19436
  1   476     -0.37960    1.07052
  1   477     -0.35340    0.93972
  1   478     -0.33824    0.86465


Fermi level: -0.36547

No gap

Forces in eV/Ang:
  0 Pd    0.02344   -0.00544    0.01159
  1 Pd   -0.00038    0.00480    0.00303
  2 Au   -0.00486    0.00262   -0.00135
  3 Au   -0.00096   -0.00024    0.00217
  4 Au    0.00833    0.00281    0.00528
  5 Au    0.00834    0.00211   -0.00462
  6 Pd   -0.00701    0.01321    0.01583
  7 Pd   -0.02055   -0.00184    0.01611
  8 Au    0.00344   -0.00525   -0.00905
  9 Pd   -0.00353    0.00048   -0.00656
 10 Pd    0.01629   -0.00698   -0.00831
 11 Pd    0.01044   -0.00265   -0.00849
 12 Pd   -0.00886   -0.00632   -0.00956
 13 Pd   -0.01933   -0.00786   -0.01407
 14 Au   -0.00171   -0.00095   -0.01215
 15 Pd   -0.00361    0.00428    0.01287
 16 Pd    0.00838   -0.01051    0.00531
 17 Pd    0.00131   -0.00416    0.01740
 18 Pd   -0.01037    0.00224    0.01201
 19 Pd    0.00110    0.00313    0.01597
 20 Pd   -0.01448   -0.02007    0.00405
 21 Pd    0.00709    0.01196   -0.00178
 22 Pd    0.00479    0.00091    0.00458
 23 Pd    0.00620    0.00513    0.00438
 24 Au    0.00294    0.00655    0.00827
 25 Pd   -0.00603   -0.00615   -0.00650
 26 Pd    0.00336   -0.00218   -0.00004
 27 Pd    0.00536   -0.01106   -0.01423
 28 Pd   -0.00195    0.00550   -0.02139
 29 Pd   -0.00104    0.01310   -0.01746
 30 Au   -0.00228    0.00130   -0.01456
 31 Pd    0.00364    0.00023    0.01586
 32 Pd   -0.02068   -0.00065   -0.01923
 33 Pd    0.00197    0.00112    0.00189
 34 Pd    0.00624    0.00487    0.00861
 35 Pd    0.00342    0.00220    0.03427
 36 Au   -0.01157   -0.00647    0.00812
 37 Pd   -0.00052   -0.00002   -0.00064
 38 Pd    0.00982   -0.00068    0.00452
 39 Pd    0.00732   -0.00519   -0.01474
 40 Pd   -0.00229   -0.00580    0.00045
 41 Au   -0.00941    0.00576   -0.00027
 42 Pd   -0.00848   -0.00925   -0.00586
 43 Pd   -0.00412    0.00578    0.00308
 44 Pd   -0.00136   -0.00340    0.00321
 45 Au    0.01312   -0.00623   -0.00753
 46 Pd   -0.00561   -0.00349   -0.01087
 47 Pd    0.00770    0.00252   -0.00383
 48 Pd   -0.00455    0.01330    0.02234
 49 Pd    0.00313    0.00353    0.00103
 50 Pd    0.00909   -0.00315    0.02260
 51 Pd   -0.01210   -0.00452    0.01993
 52 Au   -0.00105    0.00428   -0.00724
 53 Pd    0.00051    0.01325    0.00002
 54 Au    0.01576   -0.00289    0.00238
 55 Pd   -0.00212   -0.00170    0.00078
 56 Pd   -0.00579    0.00014    0.01150
 57 Pd    0.00141    0.00766   -0.00732
 58 Au    0.00378    0.00299   -0.00422
 59 Pd    0.00291    0.00941    0.00571
 60 Pd   -0.01017    0.00207   -0.00260
 61 Pd   -0.00391   -0.00646   -0.00542
 62 Pd    0.00085    0.00150   -0.02831
 63 Pd    0.00168   -0.00885   -0.02212

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    54.341    54.341   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    330.143   330.143   1.1% |
Hamiltonian:                                34.784     0.151   0.0% |
 Atomic:                                     5.009     2.343   0.0% |
  XC Correction:                             2.666     2.666   0.0% |
 Calculate atomic Hamiltonians:             22.053    22.053   0.1% |
 Communicate:                                0.014     0.014   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.105     0.105   0.0% |
 XC 3D grid:                                 7.450     7.450   0.0% |
LCAO initialization:                       271.506     0.441   0.0% |
 LCAO eigensolver:                          11.526     0.006   0.0% |
  Calculate projections:                     0.179     0.179   0.0% |
  DenseAtomicCorrection:                     0.214     0.214   0.0% |
  Distribute overlap matrix:                 0.026     0.026   0.0% |
  Orbital Layouts:                           1.359     1.359   0.0% |
  Potential matrix:                          9.654     9.654   0.0% |
  Sum over cells:                            0.088     0.088   0.0% |
 LCAO to grid:                             256.592   256.592   0.8% |
 Set positions (LCAO WFS):                   2.947     0.680   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.585     1.585   0.0% |
  ST tci:                                    0.555     0.555   0.0% |
  mktci:                                     0.122     0.122   0.0% |
PWDescriptor:                                0.765     0.765   0.0% |
Redistribute:                                0.081     0.081   0.0% |
SCF-cycle:                               29530.502   824.067   2.7% ||
 Davidson:                               26082.123  6002.541  19.8% |-------|
  Apply H:                                1781.404  1749.258   5.8% |-|
   HMM T:                                   32.146    32.146   0.1% |
  Subspace diag:                          4093.217     0.047   0.0% |
   calc_h_matrix:                         2624.222   844.999   2.8% ||
    Apply H:                              1779.223  1745.361   5.8% |-|
     HMM T:                                 33.862    33.862   0.1% |
   diagonalize:                             86.868    86.868   0.3% |
   rotate_psi:                            1382.081  1382.081   4.6% |-|
  calc. matrices:                         9046.765  5563.365  18.3% |------|
   Apply H:                               3483.400  3421.378  11.3% |----|
    HMM T:                                  62.022    62.022   0.2% |
  diagonalize:                            2390.224  2390.224   7.9% |--|
  rotate_psi:                             2767.970  2767.970   9.1% |---|
 Density:                                 1599.341     0.010   0.0% |
  Atomic density matrices:                   3.938     3.938   0.0% |
  Mix:                                     617.931   617.931   2.0% ||
  Multipole moments:                         0.243     0.243   0.0% |
  Pseudo density:                          977.219   977.209   3.2% ||
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              918.828     3.650   0.0% |
  Atomic:                                  206.792   147.044   0.5% |
   XC Correction:                           59.747    59.747   0.2% |
  Calculate atomic Hamiltonians:           528.656   528.656   1.7% ||
  Communicate:                               0.241     0.241   0.0% |
  Poisson:                                   2.323     2.323   0.0% |
  XC 3D grid:                              177.167   177.167   0.6% |
 Orthonormalize:                           106.143     0.003   0.0% |
  calc_s_matrix:                            17.826    17.826   0.1% |
  inverse-cholesky:                          1.310     1.310   0.0% |
  projections:                              57.811    57.811   0.2% |
  rotate_psi_s:                             29.193    29.193   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     117.624   117.624   0.4% |
-------------------------------------------------------------------
Total:                                             30339.749 100.0%

Memory usage: 2.09 GiB
Date: Mon Mar 27 21:49:26 2023
